Advanced search
Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 96, 1999 - Issue 4
Submit an article Journal homepage
482
Views
220
CrossRef citations to date
0
Altmetric
Original Articles

Benchmark calculations with correlated molecular wavefunctions. XIII. Potential energy curves for He2, Ne2 and Ar2 using correlation consistent basis sets through augmented sextuple zeta

Tanja Van Mourik Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory Richland, Washington, USA
,
Angela K. Wilson Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory Richland, Washington, USA
&
Thom H. Dunning JR Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory Richland, Washington, USA
Pages 529-547 | Published online: 04 Mar 2011

Citations (220)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (16)

Hui Liu, Huihua Zhang, Deheng Shi & Zunlue Zhu. (2022) A theoretical study on the electronically excited-state spectroscopic properties of phosphorus nitride. Molecular Physics 120:21.
Read now
Wei Xing, Deheng Shi & Jinfeng Sun. (2020) Rovibrational transition properties of the X1Σ+ and A1Π states of carbon monosulfide. Molecular Physics 118:18.
Read now
Attila G. Császár, Tamás Szidarovszky, Oskar Asvany & Stephan Schlemmer. (2019) Fingerprints of microscopic superfluidity in HHen+ clusters. Molecular Physics 117:9-12, pages 1559-1583.
Read now
Philip T. Myatt, Ashok K. Dham, Pragna Chandrasekhar, Frederick R. W. McCourt & Robert J. Le Roy. (2018) A new empirical potential energy function for Ar2. Molecular Physics 116:12, pages 1598-1623.
Read now
Kirk A. Peterson, Manoj K. Kesharwani & Jan M.L. Martin. (2015) The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations. Molecular Physics 113:13-14, pages 1551-1558.
Read now
MichaelE. Harding & Wim Klopper. (2013) Systematic construction of complementary auxiliary basis sets from and for atomic natural orbitals. Molecular Physics 111:16-17, pages 2585-2593.
Read now
Gabriele Cazzoli, Luca Dore, Cristina Puzzarini & Jürgen Gauss. (2010) The hyperfine structure in the rotational spectra of D2O: Lamb-dip measurements and quantum-chemical calculations. Molecular Physics 108:18, pages 2335-2342.
Read now
Cristina Puzzarini, John F. Stanton & Jürgen Gauss. (2010) Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy. International Reviews in Physical Chemistry 29:2, pages 273-367.
Read now
Benjamin Jäger, Robert Hellmann, Eckard Bich & Eckhard Vogel. (2009) Ab initio pair potential energy curve for the argon atom pair and thermophysical properties of the dilute argon gas. I. Argon–argon interatomic potential and rovibrational spectra. Molecular Physics 107:20, pages 2181-2188.
Read now
Robert Hellmann, Eckard Bich & Eckhard Vogel. (2008) potential energy curve for the neon atom pair and thermophysical properties of the dilute neon gas. I. Neon–neon interatomic potential and rovibrational spectra. Molecular Physics 106:1, pages 133-140.
Read now
Tatiana Korona, Michał Przybytek & Bogumil Jeziorski. (2006) Time-independent coupled cluster theory of the polarization propagator. Implementation and application of the singles and doubles model to dynamic polarizabilities and van der Waals constants†. Molecular Physics 104:13-14, pages 2303-2316.
Read now
Mario Barbatti, Adélia J. A. Aquino & Hans Lischka. (2006) Ultrafast two-step process in the non-adiabatic relaxation of the CH2 molecule. Molecular Physics 104:5-7, pages 1053-1060.
Read now
Konrad Patkowski, Garold Murdachaew, Cheng-Ming Fou & Krzysztof Szalewicz . (2005) Accurate ab initio potential for argon dimer including highly repulsive region. Molecular Physics 103:15-16, pages 2031-2045.
Read now
M. Pitonak & H. Lischka . (2005) Excited-state potential energy surfaces of silaethylene: a MRCI investigation. Molecular Physics 103:6-8, pages 855-862.
Read now
ROBERTJ. GDANITZ. (2001) Accurately solving the electronic Schrödinger equation of atoms and molecules using explicitly correlated (r12-)MR-CI. VI. The helium dimer (He2) revisited. Molecular Physics 99:11, pages 923-930.
Read now
PETERR. BUTLER & ANDREWM. ELLIS. (2001) Application of the Truhlar basis set extrapolation procedure to ab initio calculations on van der Waals complexes. Molecular Physics 99:6, pages 525-529.
Read now

Articles from other publishers (204)

Ryan Stocks, Elise Palethorpe & Giuseppe M. J. Barca. (2024) High-Performance Multi-GPU Analytic RI-MP2 Energy Gradients. Journal of Chemical Theory and Computation 20:6, pages 2505-2519.
Crossref
Robert Hellmann. (2024) Cross Second and Third Virial Coefficients and Dilute Gas Transport Properties of the (H 2 O + Ar) System from First-Principles Calculations . Journal of Chemical & Engineering Data 69:3, pages 942-957.
Crossref
Zi Ding, Zhi Qin & Linhua Liu. (2024) Transport cross sections and collision integrals for N(4S)–O(3P) and N(4S)–O(1D) interactions in high-temperature air plasmas. Physics of Fluids 36:3.
Crossref
Frank Jensen. (2024) Basis Set Superposition Errors Are Partly Basis Set Imbalances. Journal of Chemical Theory and Computation 20:2, pages 767-774.
Crossref
Samuel Del Fré, Alejandro Rivero Santamaría, Denis Duflot, Romain Basalgète, Géraldine Féraud, Mathieu Bertin, Jean-Hugues Fillion & Maurice Monnerville. (2023) Mechanism of Ultraviolet-Induced CO Desorption from CO Ice: Role of Vibrational Relaxation Highlighted. Physical Review Letters 131:23.
Crossref
Ramon S. da Silva, Laiz R. Ventura, Carlos E. Fellows & Jayr Amorim. (2023) Brand new aspects of the a X transition probabilities in N . Journal of Quantitative Spectroscopy and Radiative Transfer 310, pages 108746.
Crossref
Dávid Mester & Mihály Kállay. (2023) Basis Set Limit of CCSD(T) Energies: Explicit Correlation Versus Density-Based Basis-Set Correction. Journal of Chemical Theory and Computation 19:22, pages 8210-8222.
Crossref
Robert Hellmann. (2023) Ab initio potential energy surfaces for the O2–O2 system and derived thermophysical properties . The Journal of Chemical Physics 159:10.
Crossref
Mingxin Zhou, Shan Sun, Yufeng Gao & Zunlue Zhu. (2023) Ab initio study on the spectroscopic and radiative properties of lithium monocarbide. Canadian Journal of Physics 101:9, pages 504-511.
Crossref
Zi Ding, Zhi Qin, Marcin Buchowiecki & Linhua Liu. (2023) Scattering cross sections and collision integrals for N(4S)–N + (3P) and N(4S)–N + (1D) interactions . Physics of Fluids 35:8.
Crossref
Zhenyu Zhu & Xin Xu. (2023) Focal-Point Analysis to Achieve Accurate CCSD(T) Data Set References for Static Polarizabilities. Journal of Chemical Theory and Computation 19:11, pages 3112-3122.
Crossref
S. Sun, Y. Gao & Z. Zhu. (2023) Rovibrational Transition Properties of System X1Σ+–A1Π of CO. Russian Journal of Physical Chemistry B 17:3, pages 646-657.
Crossref
Stefan Andersson. (2023) Mechanisms and Thermochemistry of Reactions of SiO and Si 2 O 2 with OH and H 2 O . The Journal of Physical Chemistry A 127:18, pages 4015-4026.
Crossref
Mattia Melosso, Ningjing Jiang, Jürgen Gauss & Cristina Puzzarini. (2023) Hyperfine-resolved spectra of HDS together with a global ro-vibrational analysis. The Journal of Chemical Physics 158:17.
Crossref
S. Sun, Y. Gao & Z. Zhu. (2023) Transition Properties of A3Σ+, B3Π, and C3Δ states of NS+. Russian Journal of Physical Chemistry B 17:2, pages 301-319.
Crossref
Boris Minaev, Ramon S. da Silva, Olexander Panchenko & Hans Ågren. (2023) Prediction of new spin-forbidden transitions in the N2 molecule—the electric dipole A′5Σg+ → A3Σu+ and magnetic dipole a′1Σu−← A3Σu+ transitions. The Journal of Chemical Physics 158:8.
Crossref
Zi Ding, Zhi Qin & Linhua Liu. (2023) Collision integrals for N(4S)–N(4S), N(4S)–N(2D), and N(4S)–N(2P) interactions. Physics of Fluids 35:2.
Crossref
Robert Hellmann. (2022) Cross Second Virial Coefficients of the H 2 O–H 2 S and H 2 O–SO 2 Systems from First Principles . Journal of Chemical & Engineering Data 68:1, pages 108-117.
Crossref
Krzysztof Szalewicz, Wojciech Cencek, Bogumił Jeziorski, Konrad Patkowski & Michał Przybytek. 2023. Polish Quantum Chemistry from Kołos to Now. Polish Quantum Chemistry from Kołos to Now 231 262 .
Xinyang Dong, Emanuel Gull & Hugo U. R. Strand. (2022) Excitations and spectra from equilibrium real-time Green's functions. Physical Review B 106:12.
Crossref
Tobias Marx & Sergey I. Bokarev. (2022) Computing photoelectron spectra employing unique continuum functions. Physical Review A 106:3.
Crossref
Yurong Hu, Yu Zhai, Hui Li & Frederick R.W. McCourt. (2022) Ab initio potential energy functions, spectroscopy and thermal physics for krypton-contained rare gas dimers. Journal of Quantitative Spectroscopy and Radiative Transfer 288, pages 108244.
Crossref
Nisha Mehta & Jan M. L. Martin. (2022) MP2-F12 Basis Set Convergence near the Complete Basis Set Limit: Are h Functions Sufficient? . The Journal of Physical Chemistry A 126:24, pages 3964-3971.
Crossref
George B. Bacskay. (2022) Orbital contraction and covalent bonding. The Journal of Chemical Physics 156:20, pages 204122.
Crossref
Dariusz Kędziera, Guntram Rauhut & Attila G. Császár. (2022) Structure, energetics, and spectroscopy of the chromophores of HHe+n, H 2 He+n, and He+n clusters and their deuterated isotopologues . Physical Chemistry Chemical Physics 24:20, pages 12176-12195.
Crossref
Ignacio Ema, Guillermo Ramírez, Rafael López & José Manuel García de la Vega. (2022) Generation of Basis Sets for Accurate Molecular Calculations: Application to Helium Atom and Dimer. Computation 10:5, pages 65.
Crossref
Michael E. Harding, Filippo Lipparini, Jürgen Gauss, Dieter Gerlich, Stephan Schlemmer & Ad van der Avoird. (2022) The He–H3+ complex. I. Vibration-rotation-tunneling states and transition probabilities. The Journal of Chemical Physics 156:14.
Crossref
Robert Hellmann. (2022) determination of the polarizability of neon . Physical Review A 105:2.
Crossref
Yu Zhai & Hui Li. (2022) Basis sets dependency in constructing spectroscopy-accuracy Ab Initio global electric dipole moment functions . Chinese Journal of Chemical Physics 35:1, pages 52-57.
Crossref
Hui Liu, Huihua Zhang, Deheng Shi, Jinfeng Sun & Zunlue Zhu. (2021) Investigations on transition properties of X1Σ+, A1Σ−, B1Δ, C1Π, D1Σ+, E1Π, and F1Σ+ states of PS+ cation. Computational and Theoretical Chemistry 1206, pages 113462.
Crossref
Mingxin Zhou & Zunlue Zhu. (2021) Properties of transitions between X3Σ–, A3Π, a1Δ, b1Σ+, and c1Π states of NH radicals. Computational and Theoretical Chemistry 1204, pages 113358.
Crossref
Jinping Zhang, Hui Li, Yanqin Ma & Zunlue Zhu. (2021) Investigations on transition properties of X2Σ+, A2Π, B2Σ+, C2Π, and a4Σ+ states, and their Ω states of BO. Journal of Quantitative Spectroscopy and Radiative Transfer 272, pages 107762.
Crossref
Jinping Zhang & Zunlue Zhu. (2021) Radiative lifetimes of A 2Π, B 2Σ+, a 4Σ+, and b 4Δ states of CP radical. Journal of Quantitative Spectroscopy and Radiative Transfer 270, pages 107664.
Crossref
Meng Zhang & Deheng Shi. (2021) Transition properties of the X1Σ+, I1Σ−, A1Π, D1Δ, B1Σ+, and a3Π states of carbon monoxide. Computational and Theoretical Chemistry 1202, pages 113302.
Crossref
Mihály Kállay, Réka A. Horváth, László Gyevi-Nagy & Péter R. Nagy. (2021) Size-consistent explicitly correlated triple excitation correction. The Journal of Chemical Physics 155:3.
Crossref
Jakob D. Asmussen, Rupert Michiels, Katrin Dulitz, Aaron Ngai, Ulrich Bangert, Manuel BarrancoMarcel Binz, Lukas Bruder, Miltcho Danailov, Michele Di Fraia, Jussi Eloranta, Raimund Feifel, Luca Giannessi, Marti Pi, Oksana Plekan, Kevin C. Prince, Richard J. Squibb, Daniel Uhl, Andreas Wituschek, Marco ZangrandoCarlo Callegari, Frank Stienkemeier & Marcel Mudrich. (2021) Unravelling the full relaxation dynamics of superexcited helium nanodroplets. Physical Chemistry Chemical Physics 23:28, pages 15138-15149.
Crossref
Robert Hellmann, Christof Gaiser, Bernd Fellmuth, Tatjana Vasyltsova & Eckard Bich. (2021) Thermophysical properties of low-density neon gas from highly accurate first-principles calculations and dielectric-constant gas thermometry measurements. The Journal of Chemical Physics 154:16.
Crossref
Meng Zhang & Deheng Shi. (2021) Transition properties of X1Σ+, A1Σ−, B1Δ, C1Π, a3Σ+, b3Δ, c3Π, and d3Σ− states of PO+. Journal of Quantitative Spectroscopy and Radiative Transfer 264, pages 107553.
Crossref
Mattia Melosso, Luca Bizzocchi, Luca Dore, Zbigniew Kisiel, Ningjing Jiang, Silvia Spezzano, Paola Caselli, Jürgen Gauss & Cristina Puzzarini. (2021) Improved centrifugal and hyperfine analysis of ND2H and NH2D and its application to the spectral line survey of L1544. Journal of Molecular Spectroscopy 377, pages 111431.
Crossref
Amal Moussa, Nayla El-Kork & Mahmoud Korek. (2021) Laser cooling and electronic structure studies of CaK and its ions CaK ± . New Journal of Physics 23:1, pages 013017.
Crossref
Shan Sun & Deheng Shi. (2021) Radiative lifetimes of several doublet and quartet states of silicon boride. Journal of Quantitative Spectroscopy and Radiative Transfer 258, pages 107336.
Crossref
Ashley S. McNeill, Kirk A. Peterson & David A. Dixon. (2020) Polarizabilities of neutral atoms and atomic ions with a noble gas electron configuration. The Journal of Chemical Physics 153:17.
Crossref
Masato Senami & Tomoki Shimizu. (2020) Electron chirality in amino acid molecules. Physics Letters A 384:32, pages 126796.
Crossref
Laiz R. Ventura, Ramon S. da Silva, Maikel Y. Ballester & Carlos E. Fellows. (2020) Revisiting 12C16O first negative system: An experimental and theoretical study . Journal of Quantitative Spectroscopy and Radiative Transfer 256, pages 107312.
Crossref
Hui Liu & Zunlue Zhu. (2020) Radiative lifetimes and transition properties of boron monoxide cation. Journal of Quantitative Spectroscopy and Radiative Transfer 254, pages 107218.
Crossref
Yuriy Yu. Rusakov, Irina L. Rusakova, Valentin A. Semenov & Leonid B. Krivdin. (2020) A New Basis Set for the Calculation of 13 C NMR Chemical Shifts within a Non-empirical Correlated Framework . The Journal of Physical Chemistry A 124:36, pages 7322-7330.
Crossref
Shan Sun & Zunlue Zhu. (2020) Radiative lifetimes of several low–lying doublet and quartet electronic states of diatomic boron carbide. Journal of Quantitative Spectroscopy and Radiative Transfer 251, pages 107054.
Crossref
Georg Alexander Holzer, Rebecca Meißner, Anita Ribar, Andreas Bayer, Michael Neustetter & Stephan Denifl. (2020) Electron ionization of bare neon clusters and neon clusters doped with molecules . Physical Review A 101:4.
Crossref
Mattia Melosso, Luca Dore, Jürgen Gauss & Cristina Puzzarini. (2020) Deuterium hyperfine splittings in the rotational spectrum of NH2D as revealed by Lamb-dip spectroscopy. Journal of Molecular Spectroscopy 370, pages 111291.
Crossref
Kaige Guo & Zunlue Zhu. (2020) Spectroscopic parameters and transition probabilities of several doublet and quartet states of sulfoxide cation. Journal of Quantitative Spectroscopy and Radiative Transfer 244, pages 106845.
Crossref
Sergi Danés, Carsten Müller, Lisa Wirtz, Volker Huch, Theresa Block, Rainer Pöttgen, André Schäfer & Diego M. Andrada. (2020) Bonding Situation in Stannocene and Plumbocene N-Heterocyclic Carbene Complexes. Organometallics 39:4, pages 516-527.
Crossref
Yanan Feng & Zunlue Zhu. (2019) Vibronic emissions and radiative lifetimes for a3Σ+, b3Π, c3Σ+, d3Δ, and e 3Σ– states of silicon monoxide. Journal of Quantitative Spectroscopy and Radiative Transfer 239, pages 106647.
Crossref
Ying-Chih Chiang, Selma Engin, Peng Bao, Frank Otto, Přemysl Kolorenč, Petra Votavová, Tsveta Miteva, Jiali Gao & Nicolas Sisourat. (2019) Molecular-bond breaking induced by interatomic decay processes. Physical Review A 100:5.
Crossref
Yanan Feng & Zunlue Zhu. (2019) Transition properties between the a1Δ, b1Σ+, c1Σ−, d1Π, and e1Π states of sulfur monoxide radical. Journal of Quantitative Spectroscopy and Radiative Transfer 237, pages 106607.
Crossref
Yanan Feng & Zunlue Zhu. (2019) Vibronic emissions between the X 1Σ+, A 1Π, C 1Σ−, D 1Δ, and E 1Σ+ states of silicon monoxide. Journal of Quantitative Spectroscopy and Radiative Transfer 236, pages 106576.
Crossref
Daniel Graf, Matthias Beuerle & Christian Ochsenfeld. (2019) Low-Scaling Self-Consistent Minimization of a Density Matrix Based Random Phase Approximation Method in the Atomic Orbital Space. Journal of Chemical Theory and Computation 15:8, pages 4468-4477.
Crossref
Yanan Feng & Zhunlue Zhu. (2019) Spontaneous emissions between the a3Π, b3Σ−, c3Σ+, d3Π, and e3Σ− states of the AlO+ cation. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 218, pages 184-190.
Crossref
Wei Xing, Deheng Shi & Jinfeng Sun. (2019) Transition probabilities between the X3Π, A3Σ−, B3Σ+, C3Π, D3Δ, and E3Π states of SiC molecules. Journal of Quantitative Spectroscopy and Radiative Transfer 227, pages 86-93.
Crossref
Wei Xing, Deheng Shi, Jinfeng Sun & Zunlue Zhu. (2019) Transition probabilities of the seven lowest–lying singlet states of the AlN radical. Journal of Quantitative Spectroscopy and Radiative Transfer 224, pages 261-271.
Crossref
Inga S. Ulusoy & Angela K. Wilson. 2019. Mathematical Physics in Theoretical Chemistry. Mathematical Physics in Theoretical Chemistry 31 61 .
Dan Zhou, Kedong Wang & Xue Li. (2018) MRCI study on transition dipole moments and transition probabilities of 18 low-lying states of CP + cation. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 200, pages 235-245.
Crossref
Wei Xing, Deheng Shi, Jicai Zhang, Jinfeng Sun & Zunlue Zhu. (2018) Accurate potential energy curves, spectroscopic parameters, transition dipole moments, and transition probabilities of 21 low–lying states of the CO+ cation. Journal of Quantitative Spectroscopy and Radiative Transfer 210, pages 62-73.
Crossref
Boris N. Plakhutin. (2018) Koopmans’ theorem in the Hartree-Fock method. General formulation. The Journal of Chemical Physics 148:9.
Crossref
Yuan Yin, Deheng Shi, Jinfeng Sun & Zunlue Zhu. (2018) Spectroscopic parameters, vibrational levels, transition dipole moments and transition probabilities of the 9 low-lying states of the NCl+ cation. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 193, pages 203-211.
Crossref
Wei Xing, Jinfeng Sun, Deheng Shi & Zunlue Zhu. (2018) icMRCI+Q Study of the Spectroscopic Properties of the 14 Λ-S and 49 Ω States of the SiN− Anion in the Gas Phase. Molecules 23:1, pages 210.
Crossref
Xing Wei, Sun Jin-Feng, Shi De-Heng & Zhu Zun-Lüe. (2018) Theoretical study of spectroscopic properties of 5 -S and 10 states and laser cooling for AlH+ cation. Acta Physica Sinica 67:19, pages 193101.
Crossref
Wei Xing, Deheng Shi, Jinfeng Sun & Zunlue Zhu. (2017) MRCI study of the spectroscopic parameters and transition properties of the 36 low-lying electronic states of the B 2 molecule. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 185, pages 349-364.
Crossref
Hui Liu, Deheng Shi, Jinfeng Sun & Zunlue Zhu. (2017) Multireference configuration interaction study of the 21 low-lying states of the OF radical. Journal of Quantitative Spectroscopy and Radiative Transfer 198, pages 130-140.
Crossref
Robert Hellmann, Benjamin Jäger & Eckard Bich. (2017) State-of-the-art ab initio potential energy curve for the xenon atom pair and related spectroscopic and thermophysical properties . The Journal of Chemical Physics 147:3.
Crossref
Hui Liu, Deheng Shi, Jinfeng Sun & Zunlue Zhu. (2017) Multireference configuration interaction study of the 27 low-lying states of the PF+ cation. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 181, pages 226-238.
Crossref
Robert A. ShawJ. Grant Hill. (2017) Approaching the Hartree–Fock Limit through the Complementary Auxiliary Basis Set Singles Correction and Auxiliary Basis Sets. Journal of Chemical Theory and Computation 13:4, pages 1691-1698.
Crossref
Joshua E. S. J. Reid, Filipe Agapito, Carlos E. S. Bernardes, Filomena Martins, Adam J. Walker, Seishi Shimizu & Manuel E. Minas da Piedade. (2017) Structure–property relationships in protic ionic liquids: a thermochemical study. Physical Chemistry Chemical Physics 19:30, pages 19928-19936.
Crossref
T. Miteva, S. Kazandjian & N. Sisourat. (2017) On the computations of decay widths of Fano resonances. Chemical Physics 482, pages 208-215.
Crossref
Li-Juan Yu, Wenchao Wan & Amir Karton. (2016) Evaluation of the performance of MP4-based procedures for a wide range of thermochemical and kinetic properties. Chemical Physics 480, pages 23-35.
Crossref
James L. McDonagh, Mark A. Vincent & Paul L.A. Popelier. (2016) Partitioning dynamic electron correlation energy: Viewing Møller-Plesset correlation energies through Interacting Quantum Atom (IQA) energy partitioning. Chemical Physics Letters 662, pages 228-234.
Crossref
Nitai Sylvetsky, Kirk A. Peterson, Amir Karton & Jan M. L. Martin. (2016) Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled? . The Journal of Chemical Physics 144:21.
Crossref
Gabriele Cazzoli, Till Kirsch, Jürgen Gauss & Cristina Puzzarini. (2016) The rotational spectrum of 17O2 up to the THz region. Journal of Quantitative Spectroscopy and Radiative Transfer 168, pages 10-16.
Crossref
Přemysl Kolorenč & Nicolas Sisourat. (2015) Interatomic Coulombic decay widths of helium trimer: Ab initio calculations . The Journal of Chemical Physics 143:22.
Crossref
F.N.N. Pansini, A.C. Neto & A.J.C. Varandas. (2015) On the performance of various hierarchized bases in extrapolating the correlation energy to the complete basis set limit. Chemical Physics Letters 641, pages 90-96.
Crossref
T. Trabelsi, O. Yazidi, J. S. Francisco, R. Linguerri & M. Hochlaf. (2015) Electronic structure of NSO− and SNO− anions: Stability, electron affinity, and spectroscopic properties. The Journal of Chemical Physics 143:16.
Crossref
C Navarro, A Sakaamini, J Cross, L R Hargreaves, M A Khakoo, Kamil Fedus, C Winstead & V McKoy. (2015) Low-energy elastic electron scattering from chloromethane, CH 3 Cl . Journal of Physics B: Atomic, Molecular and Optical Physics 48:19, pages 195202.
Crossref
Xinxin WangDeheng ShiJinfeng Sun. (2015) Accurate calculations on 20 Λ–S states of the BP radical: potential energy curves, spectroscopic parameters, and electronic transition properties. Canadian Journal of Chemistry 93:10, pages 1088-1095.
Crossref
F.N.N. Pansini & A.J.C. Varandas. (2015) Toward a unified single-parameter extrapolation scheme for the correlation energy: Systems formed by atoms of hydrogen through neon. Chemical Physics Letters 631-632, pages 70-77.
Crossref
Gabriele Cazzoli, Valerio Lattanzi, José Luis Alonso, Jürgen Gauss & Cristina Puzzarini. (2015) THE HYPERFINE STRUCTURE OF THE ROTATIONAL SPECTRUM OF HDO AND ITS EXTENSION TO THE THz REGION: ACCURATE REST FREQUENCIES AND SPECTROSCOPIC PARAMETERS FOR ASTROPHYSICAL OBSERVATIONS. The Astrophysical Journal 806:1, pages 100.
Crossref
A. K. Belyaev, D. S. Rodionov, L. Augustovičová, P. Soldán & W. P. Kraemer. (2015) Full quantum study of non-radiative inelastic processes in lithium–helium ion–atom collisions★. Monthly Notices of the Royal Astronomical Society 449:3, pages 3323-3332.
Crossref
Laureline Hormain, Maurice Monnerville, Céline Toubin, Denis Duflot, Brigitte Pouilly, Stéphane Briquez, Margarita I. Bernal-Uruchurtu & Ramón Hernández-Lamoneda. (2015) Ground state analytical ab initio intermolecular potential for the Cl2-water system . The Journal of Chemical Physics 142:14.
Crossref
Cristina Puzzarini, Gabriele Cazzoli, Michael E. Harding, Juana Vázquez & Jürgen Gauss. (2015) The hyperfine structure in the rotational spectra of D217O and HD17O: Confirmation of the absolute nuclear magnetic shielding scale for oxygen. The Journal of Chemical Physics 142:12.
Crossref
Christoph Bannwarth, Andreas Hansen & Stefan Grimme. (2015) The Association of Two “Frustrated” Lewis Pairs by State‐of‐the‐Art Quantum Chemical Methods. Israel Journal of Chemistry 55:2, pages 235-242.
Crossref
Avijit Shee, Stefan Knecht & Trond Saue. (2015) A theoretical benchmark study of the spectroscopic constants of the very heavy rare gas dimers. Physical Chemistry Chemical Physics 17:16, pages 10978-10986.
Crossref
Arnim Hellweg & Dmitrij Rappoport. (2015) Development of new auxiliary basis functions of the Karlsruhe segmented contracted basis sets including diffuse basis functions (def2-SVPD, def2-TZVPPD, and def2-QVPPD) for RI-MP2 and RI-CC calculations. Physical Chemistry Chemical Physics 17:2, pages 1010-1017.
Crossref
A. J. C. Varandas & F. N. N. Pansini. (2014) Narrowing the error in electron correlation calculations by basis set re-hierarchization and use of the unified singlet and triplet electron-pair extrapolation scheme: Application to a test set of 106 systems. The Journal of Chemical Physics 141:22.
Crossref
María Pilar de Lara-Castells, Hermann Stoll & Alexander O. Mitrushchenkov. (2014) Assessing the Performance of Dispersionless and Dispersion-Accounting Methods: Helium Interaction with Cluster Models of the TiO 2 (110) Surface . The Journal of Physical Chemistry A 118:33, pages 6367-6384.
Crossref
Boris N. Plakhutin & Ernest R. Davidson. (2014) Canonical form of the Hartree-Fock orbitals in open-shell systems. The Journal of Chemical Physics 140:1.
Crossref
Anne Bretschneider, Diego M. Andrada, Sebastian Dechert, Steffen Meyer, Ricardo A. Mata & Franc Meyer. (2013) Preorganized Anion Traps for Exploiting Anion–π Interactions: An Experimental and Computational Study. Chemistry – A European Journal 19:50, pages 16988-17000.
Crossref
Lei Song, Ad van der Avoird & Gerrit C. Groenenboom. (2013) Three-Dimensional Ab Initio Potential Energy Surface for H–CO( X̃ 2 A ′) . The Journal of Physical Chemistry A 117:32, pages 7571-7579.
Crossref
Anna-Sophia Hehn & Wim Klopper. (2013) Communication: Explicitly-correlated second-order correction to the correlation energy in the random-phase approximation. The Journal of Chemical Physics 138:18.
Crossref
Néstor F. Aguirre, Pablo Villarreal, Gerardo Delgado-Barrio, Edwin Posada, Andrés Reyes, Malgorzata Biczysko, Alexander O. Mitrushchenkov & María Pilar de Lara-Castells. (2013) Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems. The Journal of Chemical Physics 138:18.
Crossref
X. W. Sheng, Ł. M. Mentel, O. V. Gritsenko & E. J. Baerends. (2013) A natural orbital analysis of the long range behavior of chemical bonding and van der Waals interaction in singlet H2: The issue of zero natural orbital occupation numbers. The Journal of Chemical Physics 138:16.
Crossref
Gbenga A. Oyedepo, Charles Peterson, George Schoendorff & Angela K. Wilson. (2013) Spectroscopic properties of Ar x –Zn and Ar x –Ag+ ( x = 1,2) van der Waals complexes . The Journal of Chemical Physics 138:10.
Crossref
Liu Hui, Xing Wei, Shi De-Heng, Sun Jin-Feng & Zhu Zun-Lue. (2013) Spectroscopic properties of AlC (X4∑-, B4∑-) molecule. Acta Physica Sinica 62:11, pages 113101.
Crossref
Hui Liu, Deheng Shi, Jinfeng Sun & Zunlue Zhu. (2013) Accurate ab initio study on the A2Π, 14Σ+, 14Π, 24Π and 16Σ+ electronic states of AlO radical including spin–orbit coupling. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 101, pages 400-409.
Crossref
Andrew J. Bordner. (2012) Assessing the Accuracy of SAPT(DFT) Interaction Energies by Comparison with Experimentally Derived Noble Gas Potentials and Molecular Crystal Lattice Energies. ChemPhysChem 13:17, pages 3981-3988.
Crossref
Wataru Uemura & Osamu Sugino. (2012) Symmetric Tensor Decomposition Description of Fermionic Many-Body Wave Functions. Physical Review Letters 109:25.
Crossref
Michał Jaszuński, Andrej Antušek, Piotr Garbacz, Karol Jackowski, Włodzimierz Makulski & Marcin Wilczek. (2012) The determination of accurate nuclear magnetic dipole moments and direct measurement of NMR shielding constants. Progress in Nuclear Magnetic Resonance Spectroscopy 67, pages 49-63.
Crossref
Cristina Puzzarini, Gabriele Cazzoli & Jürgen Gauss. (2012) The rotational spectra of HD 17 O and D 2 17 O: Experiment and quantum-chemical calculations . The Journal of Chemical Physics 137:15.
Crossref
Dipankar Roy, Mateusz Marianski, Neepa T. Maitra & J. J. Dannenberg. (2012) Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: Dispersion, induction, and basis set superposition error . The Journal of Chemical Physics 137:13.
Crossref
Konrad Patkowski. (2012) On the accuracy of explicitly correlated coupled-cluster interaction energies — have orbital results been beaten yet?. The Journal of Chemical Physics 137:3.
Crossref
Vladimír Sládek, Vladimír Lukeš, Michal Ilčin & Stanislav Biskupič. (2012) Ab initio calculation of structure and transport properties of He…X (X = Zn, Cd, Hg) van der Waals complexes . Journal of Computational Chemistry 33:7, pages 767-778.
Crossref
Pavel Soldán & Wolfgang P. Kraemer. (2012) Molecular ion LiHe+: ab initio study. Chemical Physics 393:1, pages 135-139.
Crossref
Massimiliano Aschi, Romina Zappacosta, Paolo DE Maria, Gabriella Siani, Antonella Fontana & Andrea Amadei. (2011) Entropy–energy balance in base catalyzed keto‐enol interconversion: A joint theoretical and experimental investigation. International Journal of Quantum Chemistry 111:7-8, pages 1293-1305.
Crossref
John J. Determan, Mohammad A. Omary & Angela K. Wilson. (2011) Modeling the Photophysics of Zn and Cd Monomers, Metallophilic Dimers, and Covalent Excimers. The Journal of Physical Chemistry A 115:4, pages 374-382.
Crossref
Konrad Patkowski, Krzysztof Szalewicz & Bogumil Jeziorski. (2010) Orbital relaxation and the third-order induction energy in symmetry-adapted perturbation theory. Theoretical Chemistry Accounts 127:3, pages 211-221.
Crossref
Kevin E. Riley, Michal Pitoňák, Petr Jurečka & Pavel Hobza. (2010) Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories. Chemical Reviews 110:9, pages 5023-5063.
Crossref
Přemysl Kolorenč, Nikolai V. Kryzhevoi, Nicolas Sisourat & Lorenz S. Cederbaum. (2010) Interatomic Coulombic decay in a He dimer: Ab initio potential-energy curves and decay widths . Physical Review A 82:1.
Crossref
Attila G. Császár, Edit Mátyus, Tamás Szidarovszky, Lorenzo Lodi, Nikolai F. Zobov, Sergei V. Shirin, Oleg L. Polyansky & Jonathan Tennyson. (2010) First-principles prediction and partial characterization of the vibrational states of water up to dissociation. Journal of Quantitative Spectroscopy and Radiative Transfer 111:9, pages 1043-1064.
Crossref
Andrew C. Simmonett, Nathan J. Stibrich, Brian N. Papas, Henry F. SchaeferIIIIII & Wesley D. Allen. (2009) Barrier To Linearity and Anharmonic Force Field of the Ketenyl Radical. The Journal of Physical Chemistry A 113:43, pages 11643-11650.
Crossref
Maxim Zakharov, Artëm E. Masunov & Andreas Dreuw. (2009) Water Deficient Environment Accelerates Proton Exchange: Acetone−Water Reaction Catalyzed by Calix[4]hydroquinone Nanotubes. The Journal of Physical Chemistry C 113:24, pages 10395-10401.
Crossref
Peter Botschwina, Rainer Oswald, Gerald Knizia & Hans-Joachim Werner. (2009) High-level Ab-initio Calculations for Astrochemically Relevant Polyynes (HC 2n H), their Isomers (C 2n H 2 ) and their Anions (C 2n H − ) . Zeitschrift für Physikalische Chemie 223:4-5, pages 447-460.
Crossref
Felix O. Kannemann & Axel D. Becke. (2009) Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics. Journal of Chemical Theory and Computation 5:4, pages 719-727.
Crossref
Gabriele Cazzoli, Cristina Puzzarini, Michael E. Harding & Jürgen Gauss. (2009) The hyperfine structure in the rotational spectrum of water: Lamb-dip technique and quantum-chemical calculations. Chemical Physics Letters 473:1-3, pages 21-25.
Crossref
Michal Pitoňák, Pavel Neogrády, Jiří Černý, Stefan Grimme & Pavel Hobza. (2009) Scaled MP3 Non‐Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data. ChemPhysChem 10:1, pages 282-289.
Crossref
Migen Halo, Silvia Casassa, Lorenzo Maschio & Cesare Pisani. (2009) Periodic local-MP2 computational study of crystalline neon. Phys. Chem. Chem. Phys. 11:3, pages 586-592.
Crossref
Migen Halo, Silvia Casassa, Lorenzo Maschio & Cesare Pisani. (2009) Local MP2 periodic study of rare-gas crystals. Chemical Physics Letters 467:4-6, pages 294-298.
Crossref
Gregory S. Tschumper. 2008. Reviews in Computational Chemistry. Reviews in Computational Chemistry 39 90 .
M. Zakharov, A. E. Masunov & A. Dreuw. (2008) Catalytic Role of Calix[4]hydroquinone in Acetone−Water Proton Exchange: A Quantum Chemical Study of Proton Transfer via Keto−Enol Tautomerism. The Journal of Physical Chemistry A 112:41, pages 10405-10412.
Crossref
Roberto Linguerri, Najia Komiha, Rainer Oswald, Alexander Mitrushchenkov & Pavel Rosmus. (2008) Electronic states of BP, BP+, BP−, B2P2, and. Chemical Physics 346:1-3, pages 1-7.
Crossref
Yan Zhao & Donald G. Truhlar. (2008) A Prototype for Graphene Material Simulation:  Structures and Interaction Potentials of Coronene Dimers. The Journal of Physical Chemistry C 112:11, pages 4061-4067.
Crossref
Alister J. Page & Ellak I. von Nagy-Felsobuki. (2008) Ab initio study of ground state MH 2 , HMHe+ and MHe22+, M = Mg, Ca . Phys. Chem. Chem. Phys. 10:9, pages 1285-1291.
Crossref
Małgorzata Jeziorska, Wojciech Cencek, Konrad Patkowski, Bogumił Jeziorski & Krzysztof Szalewicz. (2008) Complete basis set extrapolations of dispersion, exchange, and coupled‐clusters contributions to the interaction energy: a helium dimer study. International Journal of Quantum Chemistry 108:12, pages 2053-2075.
Crossref
Ashley E. Shields & Tanja van Mourik. (2007) Comparison of ab Initio and DFT Electronic Structure Methods for Peptides Containing an Aromatic Ring:  Effect of Dispersion and BSSE. The Journal of Physical Chemistry A 111:50, pages 13272-13277.
Crossref
Wojciech Cencek, Małgorzata Jeziorska, Omololu Akin-Ojo & Krzysztof Szalewicz. (2007) Three-Body Contribution to the Helium Interaction Potential. The Journal of Physical Chemistry A 111:44, pages 11311-11319.
Crossref
Rebecca Fondermann, Michael Hanrath & Michael Dolg. (2007) The performance of the Hartree–Fock–Wigner correlation model for light diatomic molecules. Theoretical Chemistry Accounts 118:4, pages 777-783.
Crossref
Konrad Patkowski, Wojciech Cencek, Małgorzata Jeziorska, Bogumił Jeziorski & Krzysztof Szalewicz. (2007) Accurate Pair Interaction Energies for Helium from Supermolecular Gaussian Geminal Calculations. The Journal of Physical Chemistry A 111:31, pages 7611-7623.
Crossref
Tanja van Mourik & Andrew J. Dingley. (2007) Geometry Dependence of Spin–Spin Couplings in Cyanamide by DFT Analysis. ChemPhysChem 8:2, pages 288-296.
Crossref
Kirk A. Peterson. 2007. 195 206 .
Yan Zhao & Donald G. Truhlar. (2006) Comparative DFT Study of van der Waals Complexes:  Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers. The Journal of Physical Chemistry A 110:15, pages 5121-5129.
Crossref
Tanja van Mourik. (2005) A comment on “Accurate ab initio determination of binding energies for rare-gas dimers by basis set extrapolation”. Theoretical Chemistry Accounts 115:4, pages 274-275.
Crossref
I. Hubač, P. Mach & S. Wilson. (2005) Multireference Brillouin–Wigner coupled cluster (MR‐BWCC) theory applied to the H8 model: Comparison with CCSD(T) theory. International Journal of Quantum Chemistry 104:4, pages 387-396.
Crossref
Mario Barbatti, Adélia J. A. Aquino & Hans Lischka. (2005) A Multireference Configuration Interaction Investigation of the Excited-State Energy Surfaces of Fluoroethylene (C 2 H 3 F) . The Journal of Physical Chemistry A 109:23, pages 5168-5175.
Crossref
K.J. Jalkanen, V. Würtz Jürgensen & I.M. Degtyarenko. 2005. Response Theory and Molecular Properties (A Tribute to Jan Linderberg and Poul Jørgensen). Response Theory and Molecular Properties (A Tribute to Jan Linderberg and Poul Jørgensen) 91 124 .
Hans Lischka, Adélia J. A. Aquino, Mario Barbatti & Mohammad Solimannejad. 2005. Computational Science and Its Applications – ICCSA 2005. Computational Science and Its Applications – ICCSA 2005 1004 1011 .
Rudolf Zahradník & Libus̆e S̆roubková. (2005) Formation and physical characteristics of van der Waals molecules, cations, and anions: Estimates of complete basis set values. International Journal of Quantum Chemistry 104:1, pages 52-63.
Crossref
M. Barbatti, J. Paier & H. Lischka. (2004) Photochemistry of ethylene: A multireference configuration interaction investigation of the excited-state energy surfaces. The Journal of Chemical Physics 121:23, pages 11614-11624.
Crossref
Yousung Jung, Rohini C. Lochan, Anthony D. Dutoi & Martin Head-Gordon. (2004) Scaled opposite-spin second order Møller–Plesset correlation energy: An economical electronic structure method. The Journal of Chemical Physics 121:20, pages 9793-9802.
Crossref
Hui Li, Daiqian Xie & Hua Guo. (2004) An ab initio potential energy surface and vibrational states of MgH2(1 1A′) . The Journal of Chemical Physics 121:9, pages 4156-4163.
Crossref
Shant Shahbazian & Mansour Zahedi. (2004) An ab initio quantum chemical study of cumulative double bonds: stability of various conformers and charge distribution analysis. Part I. XY2H2 hierarchy (X=O, S, Se and Y=N, P, As). Journal of Molecular Structure: THEOCHEM 683:1-3, pages 195-206.
Crossref
Scott Yockel, Benjamin Mintz & Angela K. Wilson. (2004) Accurate energetics of small molecules containing third-row atoms Ga–Kr: A comparison of advanced ab initio and density functional theory . The Journal of Chemical Physics 121:1, pages 60-77.
Crossref
Marshall L Ginter & J Gary Eden. (2004) Rydberg states of the rare gas dimers. Canadian Journal of Chemistry 82:6, pages 762-778.
Crossref
Michal Dallos, Hans Lischka, Ron Shepard, David R. Yarkony & Péter G. Szalay. (2004) Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: Formaldehyde and the photodimerization of ethylene. The Journal of Chemical Physics 120:16, pages 7330-7339.
Crossref
Wojciech Cencek, Małgorzata Jeziorska, Robert Bukowski, Michał Jaszuński, Bogumił Jeziorski & Krzysztof Szalewicz. (2004) Helium Dimer Interaction Energies from Gaussian Geminal and Orbital Calculations. The Journal of Physical Chemistry A 108:15, pages 3211-3224.
Crossref
Glauco F. Bauerfeldt & Hans Lischka. (2004) Multireference CI Study of Excitation Energies and Potential Energy Surfaces of CH 3 F . The Journal of Physical Chemistry A 108:15, pages 3111-3118.
Crossref
Hui Li, Daiqian Xie & Hua Guo. (2004) An ab initio potential energy surface and predissociative resonances of HArF . The Journal of Chemical Physics 120:9, pages 4273-4280.
Crossref
Shant Shahbazian, Mansour Zahedi & Seik Weng Ng. (2004) A theoretical investigation of electronic ground state of parent sulfur diimide. Journal of Molecular Spectroscopy 223:2, pages 195-204.
Crossref
Timothy J. Giese & Darrin M. York. (2004) Design and application of a multicoefficient correlation method for dispersion interactions. The Journal of Chemical Physics 120:2, pages 590-602.
Crossref
Juraj Raab, Andrej Antušek, Stanislav Biskupič & Miroslav Urban. (2004) A Coupled Cluster Study of van der Waals Interactions of the He Atom with CN, NO and O2 Radicals. Collection of Czechoslovak Chemical Communications 69:1, pages 189-212.
Crossref
Timothy J. Giese & Darrin M. York. (2004) High‐level ab initio methods for calculation of potential energy surfaces of van der Waals complexes. International Journal of Quantum Chemistry 98:4, pages 388-408.
Crossref
Robert Moszynski, Grzegorz Łach, Michał Jaszuński & Béatrice Bussery-Honvault. (2003) Long-range relativistic interactions in the Cowan-Griffin approximation and their QED retardation: Application to helium, calcium, and cadmium dimers. Physical Review A 68:5.
Crossref
P. Botschwina & R. Oswald. (2003) Complexes of an argon atom with linear cations: results of coupled cluster calculations. Journal of Molecular Spectroscopy 222:1, pages 46-56.
Crossref
F. Sebastianelli, C. Di Paola, I. Baccarelli & F. A. Gianturco. (2003) Quantum and classical structures for He4 clusters with the H− impurity. The Journal of Chemical Physics 119:16, pages 8276-8288.
Crossref
F. Sebastianelli, I. Baccarelli, C. Di Paola & F. A. Gianturco. (2003) Structural and quantum effects from anionic centers in rare gas clusters: The (Ne)nH− and (Ne)n+1 systems. The Journal of Chemical Physics 119:11, pages 5570-5582.
Crossref
Naomi L. Haworth, John C. Mackie & George B. Bacskay. (2003) An Ab Initio Quantum Chemical and Kinetic Study of the NNH + O Reaction Potential Energy Surface:  How Important Is This Route to NO in Combustion?. The Journal of Physical Chemistry A 107:35, pages 6792-6803.
Crossref
Timothy J. Giese, Vanessa M. Audette & Darrin M. York. (2003) Examination of the correlation energy and second virial coefficients from accurate ab initio calculations of rare-gas dimers . The Journal of Chemical Physics 119:5, pages 2618-2622.
Crossref
Karl K. Irikura. (2003) Ab initio characterization of the weakly bound anions ClOO− and ArCl−. International Journal of Mass Spectrometry 228:2-3, pages 667-676.
Crossref
Petr Slavı́ček, René Kalus, Petr Paška, Iva Odvárková, Pavel Hobza & Anatol Malijevský. (2003) State-of-the-art correlated ab initio potential energy curves for heavy rare gas dimers: Ar2, Kr2, and Xe2 . The Journal of Chemical Physics 119:4, pages 2102-2119.
Crossref
Mansour Zahedi, Shant Shahbazian & Seik Weng Ng. (2003) An ab initio investigation of sulfur diimides: stability of various conformers and conformational analysis Part I. parent sulfur diimide. Journal of Molecular Structure: THEOCHEM 629:1-3, pages 91-104.
Crossref
Ivana Antol, Mirjana Eckert-Maksić, Thomas Müller, Michal Dallos & Hans Lischka. (2003) Valence and Rydberg states of protonated formaldehyde. Chemical Physics Letters 374:5-6, pages 587-593.
Crossref
A. Wüest & F. Merkt. (2003) Determination of the interaction potential of the ground electronic state of Ne2 by high-resolution vacuum ultraviolet laser spectroscopy. The Journal of Chemical Physics 118:19, pages 8807-8812.
Crossref
Małgorzata Jeziorska, Robert Bukowski, Wojciech Cencek, Michał Jaszuński, Bogumił Jeziorski & Krzysztof Szalewicz. (2003) On the Performance of Bond Functions and Basis Set Extrapolation Techniques in High-Accuracy Calculations of Interatomic Potentials. A Helium Dimer Study. Collection of Czechoslovak Chemical Communications 68:3, pages 463-488.
Crossref
Andreas Heßelmann & Georg Jansen. (2003) The helium dimer potential from a combined density functional theory and symmetry-adapted perturbation theory approach using an exact exchange–correlation potential. Phys. Chem. Chem. Phys. 5:22, pages 5010-5014.
Crossref
Eduardo F. Laschuk, Márcio M. Martins & Stefano Evangelisti. (2003) Ab initio potentials for weakly interacting systems: Homonuclear rare gas dimers. International Journal of Quantum Chemistry 95:3, pages 303-312.
Crossref
Peter Botschwina & Rainer Oswald. (2002) The anionic complex Cl−⋯ HCCH: Results of large-scale coupled cluster calculations. The Journal of Chemical Physics 117:10, pages 4800-4802.
Crossref
Robin Santra & Lorenz S. Cederbaum. (2002) Non-Hermitian electronic theory and applications to clusters. Physics Reports 368:1, pages 1-117.
Crossref
Gabriele Calderoni, Fausto Cargnoni, Antonino Famulari & Mario Raimondi. (2002) An MO−VB Approach for the Determination of Intermolecular Forces. Theory and Calculations on the He 2 , He−CH 4 , and He−H 2 O Systems . The Journal of Physical Chemistry A 106:22, pages 5521-5528.
Crossref
Sun Yong Park & Jae Shin Lee. (2002) Basis set limit binding energies of dimers derived from basis set convergence of monomer energies. The Journal of Chemical Physics 116:13, pages 5389-5394.
Crossref
Jukka-Pekka Jalkanen, Riina Mahlanen, Tapani A. Pakkanen & Richard L. Rowley. (2002) Ab initio potential energy surfaces of the propane dimer . The Journal of Chemical Physics 116:4, pages 1303-1312.
Crossref
P. Botschwina & R. Oswald. (2001) Coupled cluster calculations for Ar⋯HCO +. Journal of Molecular Structure 599:1-3, pages 371-379.
Crossref
Robert J. Gdanitz. (2001) An accurate interaction potential for neon dimer (Ne2). Chemical Physics Letters 348:1-2, pages 67-74.
Crossref
Robin Santra & Lorenz S. Cederbaum. (2001) An efficient combination of computational techniques for investigating electronic resonance states in molecules. The Journal of Chemical Physics 115:15, pages 6853-6861.
Crossref
James B. Anderson. (2001) An exact quantum Monte Carlo calculation of the helium–helium intermolecular potential. II. The Journal of Chemical Physics 115:10, pages 4546-4548.
Crossref
Wim Klopper. (2001) A critical note on extrapolated helium pair potentials. The Journal of Chemical Physics 115:2, pages 761-765.
Crossref
Jacek Komasa. (2001) Exponentially correlated Gaussian functions in variational calculations. Momentum space properties of the ground state helium dimer. The Journal of Chemical Physics 115:1, pages 158-165.
Crossref
Thom H. DunningJr.Jr., Kirk A. Peterson & Angela K. Wilson. (2001) Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited. The Journal of Chemical Physics 114:21, pages 9244-9253.
Crossref
Dieter Cremer, Elfi Kraka & Yuan He. (2001) Exact geometries from quantum chemical calculations. Journal of Molecular Structure 567-568, pages 275-293.
Crossref
Nimrod Moiseyev, Robin Santra, Jürgen Zobeley & Lorenz S. Cederbaum. (2001) Fingerprints of the nodal structure of autoionizing vibrational wave functions in clusters: Interatomic Coulombic decay in Ne dimer. The Journal of Chemical Physics 114:17, pages 7351-7360.
Crossref

Displaying 200 of 220 citing articles. Use the download link below to view the full list of citing articles.

Download full citations list

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.